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BDBM50022588

E3L044176
Internal ID: BDB044176
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044176/BDB044176.sdf
Basic Properties
Compound ID
E3L044176
Internal ID
BDB044176
Molecular formula
C39H64N5O7P
Molecular weight
745.943000
Exact mass
745.454336
XLogP
5.9567
TPSA
171.7400
HBA / HBD
8 / 5
Rotatable bonds
24
Heavy atoms / rings
52 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
WSOABBGNYMCKTG-ZAMBHPDASA-N
SMILES
CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CP(=O)(OCC)OCC)C(C)C
Aliases
BDBM50022588 (preferred) (2S,5S)-5-[[(2S)-2-[(2-benzyl-3-diethoxyphosphorylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50022588 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50022588 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022588 Open - 10.1021/jm00117a027 PMID: 3137345
PubChem CID44297444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CP(=O)(OCC)OCC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044176/BDB044176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044176/BDB044176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044176/BDB044176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044176/BDB044176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044176/BDB044176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022588 IC50 4 nM Very high DOI: 10.1021/jm00117a027
PMID: 3137345 		1